CAS RN: 1149705-71-4
XL888
Product Availability
Choose a grade to view its available package options.
7 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260130 | 100mg | Out of stock | Inquiry | ||
| Batchno.20260311 | 10mg | In stock | Shanghai | Inquiry | |
| Batchno.20250805 | 1mg | In stock | Shanghai | Inquiry | |
| Batchno.20260331 | 1mg / 5mg / 25mg | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250104 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250223 | 50mg | Out of stock | Inquiry | ||
| Batchno.20250711 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1149705-71-4
- Purity/Analytical Methods: >99.0%
1149705-71-4 / 2-[[(2R)-butan-2-yl]amino]-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
XL888 | 2-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide | CHEMBL2204502
Basic Information
CAS
1149705-71-4
Multi CAS
Yes
Molecular Formula
C29H37N5O3
Molecular Weight
503.600000
Exact Mass
503.289640
SMILES
CC[C@@H](C)NC1=C(C=C(C(=C1)C(=O)NC2C[C@H]3CC[C@@H](C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)N
InChI
InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20?,21?,22?/m1/s1
InChIKey
LHGWWAFKVCIILM-LAQKFSSHSA-N
Synonyms
XL888
2-[[(2R)-butan-2-yl]amino]-4-N-[8-[5-(cyclopropanecarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
CHEMBL2204502
C29H37N5O3
SCHEMBL2425587
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
144.14
TPSA
117.42
LogP / Solubility
WLOGP
4.22
MLOGP
3.75
XLogP3
4.7
Consensus LogP
4.22
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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